5-methyl-4-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-3-carboxylic acid

C7H8F3N3O5S — CID 82706285

IUPAC5-methyl-4-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1S(=O)(=O)NOCC(F)(F)F
InChIInChI=1S/C7H8F3N3O5S/c1-3-5(4(6(14)15)12-11-3)19(16,17)13-18-2-7(8,9)10/h13H,2H2,1H3,(H,11,12)(H,14,15)
InChIKeyDIYWTGFVMODRAI-UHFFFAOYSA-N
MW303.22 g/mol
LogP0.19
Rot. Bonds5

About 5-methyl-4-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-3-carboxylic acid

5-methyl-4-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-3-carboxylic acid (PubChem CID 82706285) has the molecular formula C7H8F3N3O5S and a molecular weight of 303.22 g/mol. Its IUPAC name is 5-methyl-4-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-3-carboxylic acid
PubChem CID82706285
Molecular FormulaC7H8F3N3O5S
Molecular Weight303.22 g/mol
Exact Mass303.01
IUPAC Name5-methyl-4-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1S(=O)(=O)NOCC(F)(F)F
InChIInChI=1S/C7H8F3N3O5S/c1-3-5(4(6(14)15)12-11-3)19(16,17)13-18-2-7(8,9)10/h13H,2H2,1H3,(H,11,12)(H,14,15)
InChIKeyDIYWTGFVMODRAI-UHFFFAOYSA-N
XLogP0.19
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(chlorosulfonyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 53621968
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 64262639
5-methyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrazole-3-carboxylic acid
CID 64263005
4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 64263229
4-[cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 64263230
5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]-1H-pyrazole-3-carboxylic acid
CID 64263240
5-methyl-4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-3-carboxylic acid
CID 64263421
5-methyl-4-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrazole-3-carboxylic acid
CID 64263632
5-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-3-carboxylic acid
CID 64263812
5-methyl-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrazole-3-carboxylic acid
CID 64264397
5-methyl-4-[methyl(3,3,3-trifluoropropyl)sulfamoyl]-1H-pyrazole-3-carboxylic acid
CID 65533453
5-methyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]-1H-pyrazole-3-carboxylic acid
CID 105642805

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-4-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-3-carboxylic acid (CID 82706285) is 5-methyl-4-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-4-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1S(=O)(=O)NOCC(F)(F)F.
What is the InChIKey of 5-methyl-4-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is DIYWTGFVMODRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O5S/c1-3-5(4(6(14)15)12-11-3)19(16,17)13-18-2-7(8,9)10/h13H,2H2,1H3,(H,11,12)(H,14,15).
What are the key properties of 5-methyl-4-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-3-carboxylic acid?
5-methyl-4-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-3-carboxylic acid has a molecular weight of 303.22 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2,2,2-trifluoroethoxysulfamoyl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 82706285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).